(5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate

C17H24O4 — CID 14543713

IUPAC(5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(C=O)C(C=O)=CCC2C1(C)C
InChIInChI=1S/C17H24O4/c1-11(20)21-15-7-8-17(4)13(10-19)12(9-18)5-6-14(17)16(15,2)3/h5,9-10,13-15H,6-8H2,1-4H3
InChIKeyLWRNXEVCYOKYID-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.70
Rot. Bonds3

About (5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate

(5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate (PubChem CID 14543713) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate.

Molecular Properties

Compound Name(5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate
PubChem CID14543713
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(C=O)C(C=O)=CCC2C1(C)C
InChIInChI=1S/C17H24O4/c1-11(20)21-15-7-8-17(4)13(10-19)12(9-18)5-6-14(17)16(15,2)3/h5,9-10,13-15H,6-8H2,1-4H3
InChIKeyLWRNXEVCYOKYID-UHFFFAOYSA-N
XLogP2.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(1R,4aS,8R,8aS)-7,8-diformyl-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] acetate
CID 156589006
[(5aR,7S,9aS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate
CID 162899254
5-(6-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoic acid
CID 162991598
[(4aS,4bS,6R,6aR,7S,10aS,10bR,12aS)-7-acetyloxy-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 162938635
(1R,4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 14285716
[(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 134815278
(7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl)methyl acetate
CID 163122736
[(1R,4aR,4bR,6R,6aS,7R,10aS,10bR,12aR)-7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl]methyl acetate
CID 163122737
(1R,8aS)-5,5,8a-trimethyl-2-[(E)-2-methyl-3-oxobut-1-enyl]-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 159173672
[(3S,9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22212554
[(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 162931017
[(1S,4bS,10aR)-2-formyl-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methyl acetate
CID 23425393

Frequently Asked Questions

What is the IUPAC name of (5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate?
The IUPAC name of (5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate (CID 14543713) is (5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate.
What is the SMILES notation for (5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate?
The canonical SMILES for (5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate is CC(=O)OC1CCC2(C)C(C=O)C(C=O)=CCC2C1(C)C.
What is the InChIKey of (5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate?
The InChIKey is LWRNXEVCYOKYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(20)21-15-7-8-17(4)13(10-19)12(9-18)5-6-14(17)16(15,2)3/h5,9-10,13-15H,6-8H2,1-4H3.
What are the key properties of (5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate?
(5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate has a molecular weight of 292.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate is sourced from PubChem (CID 14543713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).